3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-2.7146 -0.0396 -0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 2.5431 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 2.1311 1.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -0.3264 -1.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 0.4929 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1796 -0.5036 -0.6802 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6524 -0.1933 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3887 1.3317 -0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8033 1.9542 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 0.1329 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 2.2167 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 -1.1811 1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5820 -1.9916 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 0.2888 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1139 1.7848 -0.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2437 -1.0326 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -2.2853 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 -0.8386 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 0.7104 -1.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2841 -0.6165 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 -0.2575 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 3.0736 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 2.1629 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -1.4118 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -0.5011 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -1.2567 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -0.5442 2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 -2.5458 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6918 -3.2971 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 -0.3476 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 1.4935 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 2.2513 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 2.6145 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 0.0299 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 0.8935 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 2.0409 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 3.2784 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -1.4429 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -2.2831 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 -2.6638 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2487 1.1855 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 0.0495 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 -1.8894 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 -1.4748 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -2.4213 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 -3.2417 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 1.2272 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 -0.5420 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 -0.0096 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -1.6618 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9714 0.2951 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 -0.9851 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 2.9170 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 3.9115 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 3.4055 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -2.2097 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -1.0937 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 2.7874 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 -0.2457 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2090 0.3535 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 -1.1791 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1952 -3.1258 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -4.2856 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0444 -2.8195 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 -3.4421 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 58 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-10-11-23(4)18(24(20,5)22(27)28)9-12-25-13-16(3)17(14-25)7-8-19(23)25/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18+,19+,20-,23-,24+,25-/m1/s1
4.3 InChlKey
HCVOJPQEMAKKFV-TXPCZTDQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C(=O)O)CC4=C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2[C@]1(C)C(=O)O)CC4=C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
